Compound Detail
CHEMBL474260
CARUBICIN 🧪 Phase II
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🧪 Phase II
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
Basic Information
| ChEMBL ID | CHEMBL474260 |
| Name | CARUBICIN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | XREUEWVEMYWFFA-CSKJXFQVSA-N |
3
Targets
3
Activities
2
Assay Types
6
PK Parameters
12
Publications
5
Known Names
Molecular Properties
513.5
MW (Da)
0.73
ALogP
11
HBA
6
HBD
196.8
PSA (Ų)
0.27
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 2 meas. best 7.88
EC50 1 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 7.88 | 7.88 | 13.1 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL2146315 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 128.0 | ug.ml-1 | Canis lupus familiaris |
| Clp | 1358.0 | ml.min-1 | Canis lupus familiaris |
| Clp | 7.0 | ml.min-1 | Canis lupus familiaris |
| T1/2 | 0.3383 | hr | Canis lupus familiaris |
| T1/2 | 12.1 | hr | Canis lupus familiaris |
| Vd | 98.5 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 13.09 | nM | 7.88 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 38412432 |
| PC-3 | IC50 | = | 34.98 | nM | 7.46 | Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... | 38412432 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 2800.0 | nM | 5.55 | Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase ... | 20966043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3861771 | 10.1021/np50039a011 | HeLa | 5 |
| 6779008 | 10.1021/jm00185a020 | Escherichia coli | 4 |
| 20966043 | 10.1124/dmd.110.035105 | Nuclear receptor subfamily 1 group I member 2 | 3 |
| 3861771 | 10.1021/np50039a011 | P388 | 2 |
| 6779008 | 10.1021/jm00185a020 | Bacillus subtilis | 1 |
| 160462 | 10.1021/jm00197a029 | Unchecked | 1 |
| 160462 | 10.1021/jm00197a029 | L1210 | 1 |
| 160462 | 10.1021/jm00197a029 | Bacillus spizizenii | 1 |
| 38412432 | 10.1021/acs.jnatprod.3c00947 | A549 | 1 |
| 38412432 | 10.1021/acs.jnatprod.3c00947 | PC-3 | 1 |
| 38412432 | 10.1021/acs.jnatprod.3c00947 | Unchecked | 1 |
| 38176358 | 10.1016/j.ejmech.2023.116103 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine